56148231 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 9 1 1 1 2 2 2 2 3 6 7 8 8 8 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 21 22 22 23 24 24 25 25 26 27 28 28 28 29 29 29 12 15 4 5 19 29 20 9 9 16 20 28 18 11 13 14 30 12 31 32 33 34 35 36 37 38 39 40 18 22 24 25 20 21 23 21 26 27 41 23 42 43 26 44 27 45 46 47 48 49 50 51 52 53 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 5.4641 12.3923 9.7942 11.8923 12.8923 8.0622 6.3301 8.9282 7.1962 2.866 3.732 4.5981 2 2.866 6.3301 9.7942 8.0622 7.1962 11.5263 8.9282 8.0622 6.3301 7.1962 10.6603 9.7942 11.5263 10.6603 8.0622 13.2583 2.866 4.1306 3.3335 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 8.5991 5.7932 7.1962 10.6603 9.2573 12.0632 10.6603 7.7522 7.5252 8.3722 12.9483 13.7953 13.5683 2.183 -2.817 0.683 -3.683 -1.951 3.683 3.683 -0.817 3.183 1.683 2.183 1.683 2.183 0.683 1.683 -1.317 0.683 2.183 -2.317 0.183 1.683 0.683 0.183 -0.817 -2.317 -1.317 -2.817 -1.317 -3.317 2.303 2.658 2.658 1.2081 1.2081 2.72 2.493 1.6461 0.683 0.063 0.683 1.993 0.373 -0.437 -0.197 -2.627 -1.007 -3.437 -0.7801 -1.627 -1.8539 -3.8539 -3.627 -2.78 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 17 18 19 19 22 24 25 18 22 24 25 21 23 21 26 27 23 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 663 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800600000000000000000000000000000000000306000000000000000014000001E04040000000D0885D804B2C18310400A890225525370C20000250A1028881D0864CA082032E09591842108608600E8C9871C88008E10040040000001002008008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-isopentylsulfanyl-N-methyl-N-(4-methylsulfonylphenyl)-3-nitro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-(3-methylbutylthio)-N-(4-methylsulfonylphenyl)-3-nitrobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-methyl-4-(3-methylbutylsulfanyl)-<I>N</I>-(4-methylsulfonylphenyl)-3-nitrobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-(3-methylbutylsulfanyl)-N-(4-methylsulfonylphenyl)-3-nitrobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-4-(3-methylbutylsulfanyl)-N-(4-methylsulfonylphenyl)-3-nitro-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(isoamylthio)-N-(4-mesylphenyl)-N-methyl-3-nitro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H24N2O5S2/c1-14(2)11-12-28-19-10-5-15(13-18(19)22(24)25)20(23)21(3)16-6-8-17(9-7-16)29(4,26)27/h5-10,13-14H,11-12H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MGHPVNGESKYPII-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.11266422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H24N2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CCSC1=C(C=C(C=C1)C(=O)N(C)C2=CC=C(C=C2)S(=O)(=O)C)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.11266422 29 0 0 0 0 0 0 0 1 -1